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	hartrees
Energy at 0K	-2646.477347
Energy at 298.15K	-2646.479771
HF Energy	-2646.113988
Nuclear repulsion energy	123.384783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3525	3324	82.23
2	Σ	2124	2003	9.98
3	Σ	607	572	1.42
4	Π	625	589	44.97
4	Π	625	589	44.97
5	Π	355	335	4.34
5	Π	355	335	4.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.327
C2	0.000	0.000	-1.108
Br3	0.000	0.000	0.686
H4	0.000	0.000	-3.393

	C1	C2	Br3	H4
C1		1.2189	3.0125	1.0662
C2	1.2189		1.7936	2.2852
Br3	3.0125	1.7936		4.0787
H4	1.0662	2.2852	4.0787

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: MP2/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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